N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine

C14H23N3O3 — CID 63671822

IUPACN-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
SMILESCCOc1cc(NCCCCN(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-4-20-14-11-12(7-8-13(14)17(18)19)15-9-5-6-10-16(2)3/h7-8,11,15H,4-6,9-10H2,1-3H3
InChIKeyDCJRZBUDEWLECK-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.75
Rot. Bonds9

About N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine

N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine (PubChem CID 63671822) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
PubChem CID63671822
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC NameN-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
SMILESCCOc1cc(NCCCCN(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-4-20-14-11-12(7-8-13(14)17(18)19)15-9-5-6-10-16(2)3/h7-8,11,15H,4-6,9-10H2,1-3H3
InChIKeyDCJRZBUDEWLECK-UHFFFAOYSA-N
XLogP2.75
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
CID 63669790
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol
CID 103858544
N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline
CID 103718704
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 115698526

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine?
The IUPAC name of N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine (CID 63671822) is N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine is CCOc1cc(NCCCCN(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is DCJRZBUDEWLECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-20-14-11-12(7-8-13(14)17(18)19)15-9-5-6-10-16(2)3/h7-8,11,15H,4-6,9-10H2,1-3H3.
What are the key properties of N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine?
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 281.36 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 63671822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).